N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide

C26H23ClFI2N5O4 — CID 156520591

IUPACN-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide
SMILESC=CC(=O)N(I)CCN(I)c1c(C#N)c(=O)n2c3c(c(-c4c(O)cccc4F)c(Cl)cc13)OC[C@@H]2CN(C)C
InChIInChI=1S/C26H23ClFI2N5O4/c1-4-20(37)33(29)8-9-34(30)23-15-10-17(27)21(22-18(28)6-5-7-19(22)36)25-24(15)35(26(38)16(23)11-31)14(13-39-25)12-32(2)3/h4-7,10,14,36H,1,8-9,12-13H2,2-3H3/t14-/m0/s1
InChIKeyLDTJQFFOXOTDNG-AWEZNQCLSA-N
MW777.76 g/mol
LogP5.05
Rot. Bonds8

About N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide

N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide (PubChem CID 156520591) has the molecular formula C26H23ClFI2N5O4 and a molecular weight of 777.76 g/mol. Its IUPAC name is N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide
PubChem CID156520591
Molecular FormulaC26H23ClFI2N5O4
Molecular Weight777.76 g/mol
Exact Mass776.95
IUPAC NameN-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide
SMILESC=CC(=O)N(I)CCN(I)c1c(C#N)c(=O)n2c3c(c(-c4c(O)cccc4F)c(Cl)cc13)OC[C@@H]2CN(C)C
InChIInChI=1S/C26H23ClFI2N5O4/c1-4-20(37)33(29)8-9-34(30)23-15-10-17(27)21(22-18(28)6-5-7-19(22)36)25-24(15)35(26(38)16(23)11-31)14(13-39-25)12-32(2)3/h4-7,10,14,36H,1,8-9,12-13H2,2-3H3/t14-/m0/s1
InChIKeyLDTJQFFOXOTDNG-AWEZNQCLSA-N
XLogP5.05
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.76
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide with MolForge

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Related Compounds

(2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 165088526
(12S)-7-chloro-12-[(dimethylamino)methyl]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-12-[(dimethylamino)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164956460
(12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[ethyl(methyl)amino]methyl]-8-(2-fluoro-6-hydroxyphenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164967688
7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 156520421
benzyl 4-[7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate
CID 164740018
2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 165082741
benzyl (3S)-4-[(12S)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740067
benzyl (3S)-4-[(12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740016
7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 163226962
acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 163227196
7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine
CID 163227204
(12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520381

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide?
The IUPAC name of N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide (CID 156520591) is N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide.
What is the SMILES notation for N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide?
The canonical SMILES for N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide is C=CC(=O)N(I)CCN(I)c1c(C#N)c(=O)n2c3c(c(-c4c(O)cccc4F)c(Cl)cc13)OC[C@@H]2CN(C)C.
What is the InChIKey of N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide?
The InChIKey is LDTJQFFOXOTDNG-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H23ClFI2N5O4/c1-4-20(37)33(29)8-9-34(30)23-15-10-17(27)21(22-18(28)6-5-7-19(22)36)25-24(15)35(26(38)16(23)11-31)14(13-39-25)12-32(2)3/h4-7,10,14,36H,1,8-9,12-13H2,2-3H3/t14-/m0/s1.
What are the key properties of N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide?
N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide has a molecular weight of 777.76 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-7-chloro-11-cyano-2-[(dimethylamino)methyl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl]-iodoamino]ethyl]-N-iodoprop-2-enamide is sourced from PubChem (CID 156520591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).